3-hydroxy-N'-(thiophen-2-ylmethylene)-2-naphthohydrazide

ID: ALA5278307

Chembl Id: CHEMBL5278307

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S

Molecular Weight: 296.35

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cccs1)c1cc2ccccc2cc1O

Standard InChI:  InChI=1S/C16H12N2O2S/c19-15-9-12-5-2-1-4-11(12)8-14(15)16(20)18-17-10-13-6-3-7-21-13/h1-10,19H,(H,18,20)/b17-10+

Standard InChI Key:  WJGDIHPRYUNFMJ-LICLKQGHSA-N

Alternative Forms

  1. Parent:

    ALA5278307

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Associated Targets(Human)

GNMT Tchem Glycine N-methyltransferase (70 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 296.35Molecular Weight (Monoisotopic): 296.0619AlogP: 3.37#Rotatable Bonds: 3
Polar Surface Area: 61.69Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.80CX Basic pKa: 0.58CX LogP: 4.21CX LogD: 4.07
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.57Np Likeness Score: -1.75

References

1. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA..  (2021)  Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis.,  64  (13.0): [PMID:34132534] [10.1021/acs.jmedchem.1c00093]

Source